Parameter files
mdp
- run parameters, input for
gmx grompp and
gmx convert-tpr
- m2p
- input for gmx xpm2ps
Structure files
-
- gro
- GROMACS format
- g96
- GROMOS-96 format
- pdb
- brookhaven Protein DataBank format
- Generic structure formats:
gro,
g96,
pdb,
tpr,
tpb or
tpa
- Structure+mass(db):
tpr,
tpb,
tpa,
gro,
g96 or
pdb.
- Structure and mass input for analysis tools.
When gro or pdb is used approximate masses will be read from the mass database.
Topology files
- top
- system topology (ascii)
- itp
- include topology (ascii)
- rtp
- residue topology (ascii)
- ndx
- index file
Run Input files
- tpr
- system topology, parameters, coordinates
and velocities (binary, portable)
- tpa
- system topology, parameters, coordinates
and velocities (ascii)
- tpb
- system topology, parameters, coordinates
and velocities (binary)
- Generic run input file formats:
tpr,
tpb or
tpa
Trajectory files
- tng
- Any kind of data (compressed, portable, any precision)
- trj
- x, v and f (binary, full precision)
- trr
- x, v and f (binary, full precision, portable)
- xtc
- x only (compressed, portable, any precision)
- gro
- x and v (ascii, any precision)
- g96
- x only (ascii, fixed high precision)
- pdb
- x only (ascii, reduced precision)
- Formats for full-precision data:
tng,
trr or
trj
- Generic trajectory formats:
tng,
xtc,
trr,
trj,
gro,
g96,
pdb or
Energy files
- ene
- energies, temperature, pressure, box size,
density and virials (binary)
- edr
- energies, temperature, pressure, box size,
density and virials (binary, portable)
- Generic energy formats:
edr or
ene
Other files
- dat
- generic, preferred for input
- edi
- essential dynamics constraints input for
gmx mdrun
- edo
- essential dynamics constraints output for
gmx mdrun
- eps
- Encapsulated Postscript
- log
- log file
- map
- colormap input for
gmx do_dssp
- mtx
- binary matrix data
- out
- generic, preferred for output
- tex
- LaTeX input
- xpm
- ascii matrix data, use
gmx xpm2ps to convert to eps
- xvg
- xvgr input
